(3E)-1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pent-3-en-1-one

• ChemBase ID: 752332
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1c(OC)cccc1)N1CCC2CC1)C(=O)C/C=C/C
• Canonical SMILES: C/C=C/CC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1OC
• InChI: InChI=1S/C21H28N2O2/c1-3-4-9-19(24)23-14-17(16-7-5-6-8-18(16)25-2)21-20(23)15-10-12-22(21)13-11-15/h3-8,15,17,20-21H,9-14H2,1-2H3/b4-3+/t17-,20-,21-/m1/s1
• InChIKey: AOLBMDGQMRORIZ-PSWPHCPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pent-3-en-1-one
• IUPAC Traditional name: (3E)-1-[(2R,3S,6R)-3-(2-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]pent-3-en-1-one
• Synonyms: (2R*,3S*,6R*)-3-(2-methoxyphenyl)-5-[(3E)-3-pentenoyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.09694707
• LogD (pH = 7.4): 1.6724588
• Log P: 2.4241226
• Molar Refractivity: 100.7163 cm^3
• Polarizability: 38.937584 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.51
• LOG S: -4.68
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4